[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate

C14H20N5O5PS3 — CID 155033692

IUPAC[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate
SMILESNc1nc(=S)c2ncn([C@H]3CC[C@@H](COP(=O)(O)O[C@H]4CCSSC4)O3)c2[nH]1
InChIInChI=1S/C14H20N5O5PS3/c15-14-17-12-11(13(26)18-14)16-7-19(12)10-2-1-8(23-10)5-22-25(20,21)24-9-3-4-27-28-6-9/h7-10H,1-6H2,(H,20,21)(H3,15,17,18,26)/t8-,9-,10+/m0/s1
InChIKeyMJXXPLCZDBHIDX-LPEHRKFASA-N
MW465.52 g/mol
LogP3.04
Rot. Bonds6

About [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate

[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate (PubChem CID 155033692) has the molecular formula C14H20N5O5PS3 and a molecular weight of 465.52 g/mol. Its IUPAC name is [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate
PubChem CID155033692
Molecular FormulaC14H20N5O5PS3
Molecular Weight465.52 g/mol
Exact Mass465.04
IUPAC Name[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate
SMILESNc1nc(=S)c2ncn([C@H]3CC[C@@H](COP(=O)(O)O[C@H]4CCSSC4)O3)c2[nH]1
InChIInChI=1S/C14H20N5O5PS3/c15-14-17-12-11(13(26)18-14)16-7-19(12)10-2-1-8(23-10)5-22-25(20,21)24-9-3-4-27-28-6-9/h7-10H,1-6H2,(H,20,21)(H3,15,17,18,26)/t8-,9-,10+/m0/s1
InChIKeyMJXXPLCZDBHIDX-LPEHRKFASA-N
XLogP3.04
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate
CID 155033887
[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 174316819
[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
CID 164882265
sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54599074
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 136898548
[(2R,3S,4R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 3035439
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
[(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 170732476
[(3R,5R)-5-[5-(1-aminoethylideneamino)-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 174318380
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
CID 59859733
[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate
CID 170732539

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate?
The IUPAC name of [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate (CID 155033692) is [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate.
What is the SMILES notation for [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate?
The canonical SMILES for [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate is Nc1nc(=S)c2ncn([C@H]3CC[C@@H](COP(=O)(O)O[C@H]4CCSSC4)O3)c2[nH]1.
What is the InChIKey of [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate?
The InChIKey is MJXXPLCZDBHIDX-LPEHRKFASA-N. The full InChI is InChI=1S/C14H20N5O5PS3/c15-14-17-12-11(13(26)18-14)16-7-19(12)10-2-1-8(23-10)5-22-25(20,21)24-9-3-4-27-28-6-9/h7-10H,1-6H2,(H,20,21)(H3,15,17,18,26)/t8-,9-,10+/m0/s1.
What are the key properties of [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate?
[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate has a molecular weight of 465.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate is sourced from PubChem (CID 155033692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).